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NCID-ZINC04557450

 MMsINC code: MMs02391309
Type: Neutral
Formula: C10H11NO3
SMILES:   OC(=O)c1c(cc(cc1C)C(=O)N)C
InChI:   InChI=1/C10H11NO3/c1-5-3-7(9(11)12)4-6(2)8(5)10(13)14/h3-4H,1-2H3,(H2,11,12)(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.202 g/mol  logS: -2.55424  SlogP: 1.10054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451152  Sterimol/B1: 2.33975  Sterimol/B2: 2.86923  Sterimol/B3: 2.87033
  Sterimol/B4: 7.03594  Sterimol/L: 11.715 
 
 Surface and Volume Properties
  Accessible surface: 385.199  Positive charged surface: 219.444  Negative charged surface: 165.754  Volume: 180.25
  Hydrophobic surface: 201.303  Hydrophilic surface: 183.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02391310
NCID-ZINC04557450